Public development project of the LAMMPS MD software package
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Updated
May 28, 2024 - C++
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Public development project of the LAMMPS MD software package
MDAnalysis is a Python library to analyze molecular dynamics simulations.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
A deep learning package for many-body potential energy representation and molecular dynamics
An open library for the analysis of molecular dynamics trajectories
Development version of plumed 2
SchNetPack - Deep Neural Networks for Atomistic Systems
A curated list of Python packages related to chemistry
The ESPResSo package
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
NequIP is a code for building E(3)-equivariant interatomic potentials
🚂 Python API for Emma's Markov Model Algorithms 🚂
Graphics Processing Units Molecular Dynamics
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
🏗️ Statistical models for biomolecular dynamics 🏗️
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
LAMMPS inputs and data files
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Folding@home COVID-19 efforts
A hierarchical, component based molecule builder